1-(2-anilinopyrimidin-4-yl)propan-1-one

C13H13N3O — CID 10198463

IUPAC1-(2-anilinopyrimidin-4-yl)propan-1-one
SMILESCCC(=O)c1ccnc(Nc2ccccc2)n1
InChIInChI=1S/C13H13N3O/c1-2-12(17)11-8-9-14-13(16-11)15-10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,14,15,16)
InChIKeyRLOXMLGFUDBFCU-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.81
Rot. Bonds4

About 1-(2-anilinopyrimidin-4-yl)propan-1-one

1-(2-anilinopyrimidin-4-yl)propan-1-one (PubChem CID 10198463) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 1-(2-anilinopyrimidin-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(2-anilinopyrimidin-4-yl)propan-1-one
PubChem CID10198463
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name1-(2-anilinopyrimidin-4-yl)propan-1-one
SMILESCCC(=O)c1ccnc(Nc2ccccc2)n1
InChIInChI=1S/C13H13N3O/c1-2-12(17)11-8-9-14-13(16-11)15-10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,14,15,16)
InChIKeyRLOXMLGFUDBFCU-UHFFFAOYSA-N
XLogP2.81
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-anilino-N-benzylpyrimidine-4-carboxamide
CID 109303802
2-anilino-N-methyl-N-phenylpyrimidine-4-carboxamide
CID 109313399
2-(4-acetamidoanilino)-N-phenylpyrimidine-4-carboxamide
CID 109313556
2-anilino-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109313398
2-anilino-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 109313397
N-ethyl-2-(4-methylanilino)-N-phenylpyrimidine-4-carboxamide
CID 109314005
4-(2-anilinopyrimidine-4-carbonyl)piperazine-1-carboxylic acid
CID 174220417
N-(3-acetylphenyl)-2-anilinopyrimidine-4-carboxamide
CID 109313448
4-(ethylaminomethyl)-N-phenylpyrimidin-2-amine
CID 114206914
2-(4-acetamidoanilino)-N-ethyl-N-phenylpyrimidine-4-carboxamide
CID 109315894
2-anilino-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109305662
2-(4-acetamidoanilino)-N-benzylpyrimidine-4-carboxamide
CID 109303858

Frequently Asked Questions

What is the IUPAC name of 1-(2-anilinopyrimidin-4-yl)propan-1-one?
The IUPAC name of 1-(2-anilinopyrimidin-4-yl)propan-1-one (CID 10198463) is 1-(2-anilinopyrimidin-4-yl)propan-1-one.
What is the SMILES notation for 1-(2-anilinopyrimidin-4-yl)propan-1-one?
The canonical SMILES for 1-(2-anilinopyrimidin-4-yl)propan-1-one is CCC(=O)c1ccnc(Nc2ccccc2)n1.
What is the InChIKey of 1-(2-anilinopyrimidin-4-yl)propan-1-one?
The InChIKey is RLOXMLGFUDBFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-2-12(17)11-8-9-14-13(16-11)15-10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,14,15,16).
What are the key properties of 1-(2-anilinopyrimidin-4-yl)propan-1-one?
1-(2-anilinopyrimidin-4-yl)propan-1-one has a molecular weight of 227.27 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-anilinopyrimidin-4-yl)propan-1-one is sourced from PubChem (CID 10198463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).